5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide

C26H29Cl3FN3O2 — CID 44529307

IUPAC5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C26H29Cl3FN3O2/c27-19-6-8-24(30)21(17-19)26(35)32-20-10-14-33(15-11-20)13-3-1-2-12-31-25(34)9-5-18-4-7-22(28)23(29)16-18/h4-9,16-17,20H,1-3,10-15H2,(H,31,34)(H,32,35)/b9-5+
InChIKeyDHZXVBKFIJNTMF-WEVVVXLNSA-N
MW540.89 g/mol
LogP5.98
Rot. Bonds10

About 5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide

5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 44529307) has the molecular formula C26H29Cl3FN3O2 and a molecular weight of 540.89 g/mol. Its IUPAC name is 5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide
PubChem CID44529307
Molecular FormulaC26H29Cl3FN3O2
Molecular Weight540.89 g/mol
Exact Mass539.13
IUPAC Name5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C26H29Cl3FN3O2/c27-19-6-8-24(30)21(17-19)26(35)32-20-10-14-33(15-11-20)13-3-1-2-12-31-25(34)9-5-18-4-7-22(28)23(29)16-18/h4-9,16-17,20H,1-3,10-15H2,(H,31,34)(H,32,35)/b9-5+
InChIKeyDHZXVBKFIJNTMF-WEVVVXLNSA-N
XLogP5.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.89
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide?
The IUPAC name of 5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide (CID 44529307) is 5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide?
The canonical SMILES for 5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of 5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide?
The InChIKey is DHZXVBKFIJNTMF-WEVVVXLNSA-N. The full InChI is InChI=1S/C26H29Cl3FN3O2/c27-19-6-8-24(30)21(17-19)26(35)32-20-10-14-33(15-11-20)13-3-1-2-12-31-25(34)9-5-18-4-7-22(28)23(29)16-18/h4-9,16-17,20H,1-3,10-15H2,(H,31,34)(H,32,35)/b9-5+.
What are the key properties of 5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide?
5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 540.89 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 44529307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).